Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.033 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density2.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToO2 + Li2O2 |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 82.6 |
C (mp-48) | <1 0 0> | <1 0 1> | 136.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 82.6 |
C (mp-48) | <1 1 0> | <0 0 1> | 200.6 |
C (mp-48) | <1 1 1> | <0 1 0> | 101.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 283.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 136.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 250.9 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 135.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 78.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 175.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 78.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 141.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 121.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 168.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 94.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 45.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 165.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 194.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 56.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 280.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 43.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 136.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 136.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 243.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 106.2 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 194.5 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 56.1 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 280.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 91.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 129.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 156.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 45.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 58.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 121.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 271.4 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 194.5 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 56.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 94.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 45.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 165.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 47.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 22.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 114.0 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 174.0 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 149.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 112.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 224.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 291.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 97.6 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiVSnO4 (mp-850968) | 0.5141 | 0.000 | 4 |
LiCoSnO4 (mp-761739) | 0.5084 | 0.067 | 4 |
LiMnFeO4 (mp-765828) | 0.5013 | 0.000 | 4 |
LiFeSnO4 (mp-771096) | 0.5206 | 0.001 | 4 |
LiCrSnO4 (mp-772723) | 0.4940 | 0.000 | 4 |
PtN2 (mp-570155) | 0.2957 | 0.238 | 2 |
CaC2 (mp-684668) | 0.3205 | 0.068 | 2 |
NiS2 (mp-849059) | 0.3623 | 0.008 | 2 |
NaO2 (mp-1901) | 0.2366 | 0.000 | 2 |
CuS2 (mp-849086) | 0.3172 | 0.000 | 2 |
CoAsS (mp-553946) | 0.4587 | 0.001 | 3 |
Mg(SnO2)2 (mvc-6497) | 0.4985 | 0.110 | 3 |
Mg3H4O5 (mp-30245) | 0.4664 | 0.014 | 3 |
Mg5H8O9 (mp-697921) | 0.4899 | 0.009 | 3 |
FeCu3S8 (mp-685605) | 0.4467 | 0.020 | 3 |
Li4Mn2Fe3Cu3O16 (mp-775455) | 0.6845 | 0.066 | 5 |
Li4Ti3Fe3(CoO8)2 (mp-770327) | 0.7074 | 0.100 | 5 |
Li4Mn2Cr3Co3O16 (mp-763115) | 0.6922 | 0.065 | 5 |
Li4Mn2Cr3Fe3O16 (mp-767201) | 0.6387 | 0.067 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.7018 | 0.062 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points24 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv O |
Final Energy/Atom-4.8626 eV |
Corrected Energy-29.7595 eV
-29.7595 eV = -29.1755 eV (uncorrected energy) - 0.5839 eV (MP Anion Correction)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)